(2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

C32H45N5O7S — CID 11093484

IUPAC(2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25+,26+/m1/s1
InChIKeyGGYQVLOCMGQKAQ-DUUHMJOYSA-N
MW643.81 g/mol
LogP3.06
Rot. Bonds5

About (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

(2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (PubChem CID 11093484) has the molecular formula C32H45N5O7S and a molecular weight of 643.81 g/mol. Its IUPAC name is (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
PubChem CID11093484
Molecular FormulaC32H45N5O7S
Molecular Weight643.81 g/mol
Exact Mass643.30
IUPAC Name(2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILESCCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C
InChIInChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25+,26+/m1/s1
InChIKeyGGYQVLOCMGQKAQ-DUUHMJOYSA-N
XLogP3.06
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.81
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The IUPAC name of (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone (CID 11093484) is (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone.
What is the SMILES notation for (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The canonical SMILES for (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C.
What is the InChIKey of (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
The InChIKey is GGYQVLOCMGQKAQ-DUUHMJOYSA-N. The full InChI is InChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25+,26+/m1/s1.
What are the key properties of (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone?
(2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone has a molecular weight of 643.81 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone is sourced from PubChem (CID 11093484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).